2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine

C12H9Cl2N5 — CID 104697662

IUPAC2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine
SMILESClc1cccc(CNc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C12H9Cl2N5/c13-8-3-1-2-7(4-8)5-15-10-9-11(17-6-16-9)19-12(14)18-10/h1-4,6H,5H2,(H2,15,16,17,18,19)
InChIKeyUSEGPIPGIHVJSD-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.27
Rot. Bonds3

About 2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine

2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine (PubChem CID 104697662) has the molecular formula C12H9Cl2N5 and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine
PubChem CID104697662
Molecular FormulaC12H9Cl2N5
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine
SMILESClc1cccc(CNc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C12H9Cl2N5/c13-8-3-1-2-7(4-8)5-15-10-9-11(17-6-16-9)19-12(14)18-10/h1-4,6H,5H2,(H2,15,16,17,18,19)
InChIKeyUSEGPIPGIHVJSD-UHFFFAOYSA-N
XLogP3.27
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine (CID 104697662) is 2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine is Clc1cccc(CNc2nc(Cl)nc3nc[nH]c23)c1.
What is the InChIKey of 2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine?
The InChIKey is USEGPIPGIHVJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5/c13-8-3-1-2-7(4-8)5-15-10-9-11(17-6-16-9)19-12(14)18-10/h1-4,6H,5H2,(H2,15,16,17,18,19).
What are the key properties of 2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine?
2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine has a molecular weight of 294.15 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-chlorophenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 104697662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).